[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C24H31N3O6Si — CID 11670287

IUPAC[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C#N)(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H31N3O6Si/c1-16-13-27(22(30)26-20(16)28)19-12-18(33-34(5,6)23(2,3)4)24(14-25,32-19)15-31-21(29)17-10-8-7-9-11-17/h7-11,13,18-19H,12,15H2,1-6H3,(H,26,28,30)/t18-,19-,24+/m1/s1
InChIKeyWAPPKTKIMLKXRC-IECBHUPTSA-N
MW485.61 g/mol
LogP3.27
Rot. Bonds6

About [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11670287) has the molecular formula C24H31N3O6Si and a molecular weight of 485.61 g/mol. Its IUPAC name is [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID11670287
Molecular FormulaC24H31N3O6Si
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C#N)(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C24H31N3O6Si/c1-16-13-27(22(30)26-20(16)28)19-12-18(33-34(5,6)23(2,3)4)24(14-25,32-19)15-31-21(29)17-10-8-7-9-11-17/h7-11,13,18-19H,12,15H2,1-6H3,(H,26,28,30)/t18-,19-,24+/m1/s1
InChIKeyWAPPKTKIMLKXRC-IECBHUPTSA-N
XLogP3.27
TPSA123.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 123879711
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-iodophenyl)-2-methylpropyl]sulfanylcarbonyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 102093405
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11574799
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134973112
1-[(2S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16719922
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[3-(benzoyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thietan-3-yl]methyl benzoate
CID 24769854
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
1-[(2R,4S,5S)-5-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333774
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 11670287) is [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C#N)(COC(=O)c3ccccc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is WAPPKTKIMLKXRC-IECBHUPTSA-N. The full InChI is InChI=1S/C24H31N3O6Si/c1-16-13-27(22(30)26-20(16)28)19-12-18(33-34(5,6)23(2,3)4)24(14-25,32-19)15-31-21(29)17-10-8-7-9-11-17/h7-11,13,18-19H,12,15H2,1-6H3,(H,26,28,30)/t18-,19-,24+/m1/s1.
What are the key properties of [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 485.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11670287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).